2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{methyl[(3-methylpyridin-4-yl)methyl]amino}acetic acid

• ChemBase编号: 693453
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: N(C(c1cc2c(OCCO2)cc1)C(=O)O)(Cc1c(cncc1)C)C
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C(=O)O)Cc1ccncc1C
• InChI: InChI=1S/C18H20N2O4/c1-12-10-19-6-5-14(12)11-20(2)17(18(21)22)13-3-4-15-16(9-13)24-8-7-23-15/h3-6,9-10,17H,7-8,11H2,1-2H3,(H,21,22)
• InChIKey: MHRKDNPZRACAMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{methyl[(3-methylpyridin-4-yl)methyl]amino}acetic acid
• IUPAC传统名: 2,3-dihydro-1,4-benzodioxin-6-yl({methyl[(3-methylpyridin-4-yl)methyl]amino})acetic acid
• 别名: 2,3-dihydro-1,4-benzodioxin-6-yl{methyl[(3-methylpyridin-4-yl)methyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 0.92462265
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6449404
• LogD (pH = 7.4): -0.6123214
• Log P: -0.5996602
• 摩尔折射率: 88.8849 cm^3
• 极化性: 34.50386 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.57
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5